1-(cyclohex-3-en-1-ylmethyl)-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 318806
• Molecular Formular: C18H29N3
• Molecular Mass: 287.44296
• Monoisotopic Mass: 287.23614794
• SMILES: c1(c(cn[nH]1)C(C)C)C1CN(CC2CC=CCC2)CCC1
• Canonical SMILES: CC(c1cn[nH]c1C1CCCN(C1)CC1CCC=CC1)C
• InChI: InChI=1S/C18H29N3/c1-14(2)17-11-19-20-18(17)16-9-6-10-21(13-16)12-15-7-4-3-5-8-15/h3-4,11,14-16H,5-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: AXTVOJQPJPOJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-3-[4-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-3-(4-isopropyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-3-(4-isopropyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 91.3692 cm^3
• Polarizability: 34.450943 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.314089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19106065
• LogD (pH = 7.4): 1.1389894
• Log P: 3.6465175

供应商提供(Chembridge)

• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 1
• Log P: 3.95
• LOG S: -4.32